Dibenzoylthiamine

CAS Registry Number®

299-88-7

CAS Name

Dibenzoylthiamine

Molecular Formula

C26H26N4O4S

Molecular Mass

490.57

Cite this Page

Dibenzoylthiamine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=299-88-7 (retrieved 2024-11-22) (CAS RN: 299-88-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    172 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)

InChIKey

InChIKey=AZJUFRDUYTYIHV-UHFFFAOYSA-N

SMILES

C(N(C(=C(SC(=O)C1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2)C)C=O)C=3C(N)=NC(C)=NC3

Canonical SMILES

O=CN(C(=C(SC(=O)C=1C=CC=CC1)CCOC(=O)C=2C=CC=CC2)C)CC3=CN=C(N=C3N)C

Other Names for this Substance

  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl] ester
  • Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)
  • Thiamine, O,S-dibenzoyl-
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propenyl] ester
  • Bentiamine

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Deleted or Replaced CAS Registry Numbers

56829-57-3, 103032-39-9